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NCID-ZINC04879607

 MMsINC code: MMs02411921
Type: Tautomer
Formula: C12H16O4
SMILES:   O=C1CC(=O)C2C(CCCC2)C1C(OC)=O
InChI:   InChI=1/C12H16O4/c1-16-12(15)11-8-5-3-2-4-7(8)9(13)6-10(11)14/h7-8,11H,2-6H2,1H3/t7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.17773  SlogP: 1.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149641  Sterimol/B1: 3.12335  Sterimol/B2: 3.32236  Sterimol/B3: 3.49077
  Sterimol/B4: 5.33751  Sterimol/L: 12.2216 
 
 Surface and Volume Properties
  Accessible surface: 404.444  Positive charged surface: 296.942  Negative charged surface: 107.502  Volume: 210.375
  Hydrophobic surface: 318.311  Hydrophilic surface: 86.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02411920
NCID-ZINC04879607